6-O-methylcatalpol
PubChem CID: 53248734
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| Compound Synonyms | 6-O-methylcatalpol, 1617-84-1, METHYLCATALPOL, CHEMBL1779143, HY-N10547, AKOS040763793, FS-7363, CS-0610735, E88598, (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(((1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-6-methoxy-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-5-methoxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxane-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-5-methoxy-3,9-dioxatricyclo[4.4.0.0(2),?]dec-7-en-10-yl]oxy}oxane-3,4,5-triol |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | CQHVYUDLQLYNAI-GSKJLTDHSA-N |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | 6-O-methylcatalpol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.137 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 376.36 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-5-methoxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -0.15501960000000042 |
| Inchi | InChI=1S/C16H24O10/c1-22-12-6-2-3-23-14(8(6)16(5-18)13(12)26-16)25-15-11(21)10(20)9(19)7(4-17)24-15/h2-3,6-15,17-21H,4-5H2,1H3/t6-,7-,8-,9-,10+,11-,12+,13+,14+,15+,16-/m1/s1 |
| Smiles | CO[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]3([C@H]1O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Xlogp | -2.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C16H24O10 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients